I am doing thermodynamic integration. As far as I know I have to play with ntf and ntc. when I put ntf=1 and ntc = 1, the system runing without error and any out put. mdout is empty.
my input file is as follow:
TI simulation
&cntrl
imin = 0, nstlim = 100000, irest = 1, ntx = 5, dt = 0.002,
ntt = 3, temp0 = 298.0, gamma_ln = 5.0, ig = -1,
ntc = 1, ntf = 1, ntb = 1,ntp = 0,
ioutfm = 1, iwrap = 1,
ntwe = 1000, ntwx = 10000, ntpr = 10000, ntwr = 20000,
icfe = 1, ifsc = 1, clambda = 0, scalpha = 0.5, scbeta = 12.0,
logdvdl = 1,
ifmbar = 1, bar_intervall = 1000, bar_l_min = 0.0, bar_l_max = 1.0,
bar_l_incr = 0.1,
timask1 = ':116,149', timask2 = ':159,160',
scmask1 = ':116,149', scmask2 = ':159,160',
&end
thanks
________________________________
From: Khabiri, Morteza
Sent: Monday, August 03, 2015 9:21 AM
To: amber.ambermd.org
Subject: PMEMD: Warning: ieee_inexact is signaling
Dear amber users,
I am trying to calculate TI in amber cpu version. I have a problem with the following error:
PMEMD Terminated Abnormally!
Warning: ieee_inexact is signaling
I was using exactly the same system with the same input from "
http://ambermd.org/tutorials/advanced/tutorial9/#remarks" toturial but I have got the same error. I would be happy if you can help me.
Thanks
Morteza
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Received on Mon Aug 03 2015 - 13:00:04 PDT
